(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

C15H11F2N3OS — CID 2465010

IUPAC(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2N3OS/c1-9(14(21)10-5-6-11(16)12(17)8-10)22-15-19-18-13-4-2-3-7-20(13)15/h2-9H,1H3/t9-/m1/s1
InChIKeyITBHMNOGTSLNEO-SECBINFHSA-N
MW319.34 g/mol
LogP3.37
Rot. Bonds4

About (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (PubChem CID 2465010) has the molecular formula C15H11F2N3OS and a molecular weight of 319.34 g/mol. Its IUPAC name is (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
PubChem CID2465010
Molecular FormulaC15H11F2N3OS
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2N3OS/c1-9(14(21)10-5-6-11(16)12(17)8-10)22-15-19-18-13-4-2-3-7-20(13)15/h2-9H,1H3/t9-/m1/s1
InChIKeyITBHMNOGTSLNEO-SECBINFHSA-N
XLogP3.37
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 42973094
(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 7558359
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 41000997
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168853
(2S)-N-cyclopropyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373317
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558402

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (CID 2465010) is (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is C[C@@H](Sc1nnc2ccccn12)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The InChIKey is ITBHMNOGTSLNEO-SECBINFHSA-N. The full InChI is InChI=1S/C15H11F2N3OS/c1-9(14(21)10-5-6-11(16)12(17)8-10)22-15-19-18-13-4-2-3-7-20(13)15/h2-9H,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one has a molecular weight of 319.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is sourced from PubChem (CID 2465010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).